C80H104ClN15O14 — CID 75007190
1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 75007190) has the molecular formula C80H104ClN15O14 and a molecular weight of 1535.26 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.
| Compound Name | 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 75007190 |
| Molecular Formula | C80H104ClN15O14 |
| Molecular Weight | 1535.26 g/mol |
| Exact Mass | 1533.76 |
| IUPAC Name | 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide |
| SMILES | CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)NC(CCCC(N)C(=O)c1ccncc1)C(=O)NC(CC(C)C)C(=O)NC(CCCC(N)C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O |
| InChI | InChI=1S/C80H104ClN15O14/c1-46(2)38-63(73(103)90-62(20-10-17-59(82)47(3)4)80(110)96-37-13-21-68(96)77(107)87-48(5)71(84)101)91-72(102)61(19-11-18-60(83)70(100)55-32-35-85-36-33-55)89-78(108)69(43-51-25-30-58(99)31-26-51)95(7)79(109)67(45-97)94-76(106)66(42-53-14-12-34-86-44-53)93-75(105)65(40-50-23-28-57(81)29-24-50)92-74(104)64(88-49(6)98)41-52-22-27-54-15-8-9-16-56(54)39-52/h8-9,12,14-16,22-36,39,44,46-48,59-69,97,99H,10-11,13,17-21,37-38,40-43,45,82-83H2,1-7H3,(H2,84,101)(H,87,107)(H,88,98)(H,89,108)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106) |
| InChIKey | WGWPBHBZVYAVTQ-UHFFFAOYSA-N |
| XLogP | 3.05 |
| TPSA | 451.86 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 110 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1535.26 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 18 |